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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:07 UTC
Update Date2019-07-23 06:09:02 UTC
HMDB IDHMDB0031571
Secondary Accession Numbers
  • HMDB31571
Metabolite Identification
Common Name2-Methyl-1-phenyl-2-propanyl acetate
Description2-Methyl-1-phenyl-2-propanyl acetate, also known as benzyl dimethyl carbinyl acetate or 1,1-dimethyl-2-phenylethyl acetate, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 2-Methyl-1-phenyl-2-propanyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Methyl-1-phenyl-2-propanyl acetate is a sweet, berry, and floral tasting compound. Outside of the human body,.
Structure
Data?1563862142
Synonyms
ValueSource
2-Methyl-1-phenyl-2-propanyl acetic acidGenerator
1,1-Dimethyl-2-phenylethyl acetateHMDB
2-Benzyl-2-propyl acetateHMDB
alpha, alpha-Dimethylphenethyl alcohol, acetateHMDB
alpha,alpha-Dimethylbenzeneethyl acetateHMDB
alpha,alpha-Dimethylphenethyl acetateHMDB
alpha,alpha-Dimethylphenethyl alcohol, acetateHMDB
Benzeneethanol, alpha,alpha-dimethyl-, 1-acetateHMDB
Benzeneethanol, alpha,alpha-dimethyl-, acetateHMDB
Benzyl dimethyl carbinyl acetateHMDB
Benzyldimethyl carbinyl acetateHMDB
Benzyldimethylcarbinol acetateHMDB
Benzyldimethylcarbinyl acetateHMDB
Benzylpropyl acetateHMDB
Dimethyl benzyl carbinyl acetateHMDB
Dimethylbenzyl carbinol acetateHMDB
Dimethylbenzylcarbinol acetateHMDB
Dimethylbenzylcarbinyl acetateHMDB
DmbcaHMDB
FEMA 2392HMDB
Phenethyl alcohol, alpha,alpha-dimethyl-, acetateHMDB
2-Methyl-1-phenylpropan-2-yl acetic acidGenerator
Chemical FormulaC12H16O2
Average Molecular Weight192.2542
Monoisotopic Molecular Weight192.115029756
IUPAC Name2-methyl-1-phenylpropan-2-yl acetate
Traditional Name2-methyl-1-phenylpropan-2-yl acetate
CAS Registry Number151-05-3
SMILES
CC(=O)OC(C)(C)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C12H16O2/c1-10(13)14-12(2,3)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3
InChI KeyFLUWAIIVLCVEKF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point30 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.036 g/LALOGPS
logP3.4ALOGPS
logP2.63ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.84 m³·mol⁻¹ChemAxon
Polarizability21.63 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9200000000-c6be4e527c151768a762Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9200000000-c6be4e527c151768a762Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-a05af9c39e3f959a86d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000x-1900000000-8dec432a03f9da37b2adSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-3900000000-f0e32a78a21e1267ee6aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001l-8900000000-18b0247e83964172d1bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-2900000000-04e50c98d875c683d52dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4m-6900000000-6eb837be778450a800b4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5c-9600000000-9d8da1cf02d2287bbc5dSpectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008188
KNApSAcK IDNot Available
Chemspider ID8673
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9024
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .